benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C29H36N2O7 — CID 171720876

IUPACbenzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=CCC[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CNC(=O)OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C29H36N2O7/c1-4-5-16-23(32)24-26-25(37-29(2,3)38-26)22(17-30-27(33)35-18-20-12-8-6-9-13-20)31(24)28(34)36-19-21-14-10-7-11-15-21/h4,6-15,22-26,32H,1,5,16-19H2,2-3H3,(H,30,33)/t22-,23+,24-,25-,26+/m1/s1
InChIKeyYFTVESHGNZFYGZ-OAQXCZEZSA-N
MW524.61 g/mol
LogP4.15
Rot. Bonds10

About benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 171720876) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID171720876
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Namebenzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=CCC[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CNC(=O)OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C29H36N2O7/c1-4-5-16-23(32)24-26-25(37-29(2,3)38-26)22(17-30-27(33)35-18-20-12-8-6-9-13-20)31(24)28(34)36-19-21-14-10-7-11-15-21/h4,6-15,22-26,32H,1,5,16-19H2,2-3H3,(H,30,33)/t22-,23+,24-,25-,26+/m1/s1
InChIKeyYFTVESHGNZFYGZ-OAQXCZEZSA-N
XLogP4.15
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
benzyl N-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 14526378
benzyl (2R)-2-[(1R)-1-hydroxypent-4-enyl]pyrrolidine-1-carboxylate
CID 54578974
benzyl (2S,4S)-2-[(1R)-1-hydroxybutyl]-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 71533866
2-methylpropyl 3-(phenylmethoxycarbonylaminomethyl)azetidine-1-carboxylate
CID 69490767
benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
CID 14701263
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
benzyl N-[(2,2,3-trimethylcyclopropyl)methyl]carbamate
CID 71102274
benzyl (3aR,4R,6aS)-4-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11304394
benzyl 2-methylhex-5-enoate
CID 14713099
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 171720876) is benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is C=CCC[C@H](O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CNC(=O)OCc2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is YFTVESHGNZFYGZ-OAQXCZEZSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-4-5-16-23(32)24-26-25(37-29(2,3)38-26)22(17-30-27(33)35-18-20-12-8-6-9-13-20)31(24)28(34)36-19-21-14-10-7-11-15-21/h4,6-15,22-26,32H,1,5,16-19H2,2-3H3,(H,30,33)/t22-,23+,24-,25-,26+/m1/s1.
What are the key properties of benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 524.61 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,4R,6R,6aR)-4-[(1S)-1-hydroxypent-4-enyl]-2,2-dimethyl-6-(phenylmethoxycarbonylaminomethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 171720876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).